Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C14H9ClN2/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9H
SMILES Clc1nc2ccccc2nc1c1ccccc1
InChI Key KPGPIQKEKAEAHM-UHFFFAOYSA-N
Molecular Formula C14H9ClN2
Exact Mass 240.688 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KPGPIQKEKAEAHM-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source https://www.chemotion-repository.net/inchikey/KPGPIQKEKAEAHM-UHFFFAOYSA-N/CHMO0000470.1
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:18:30.113517
MetadataModified 2024-09-08T04:18:30.113522
MetadataPublished 2024-07-31
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J1.041.217J Nikkaji
MolPort-000-182-233 MolPort
SCHEMBL1545355 SureChEMBL
MCULE-7246655028 Mcule
ZINC000000041122 ZINC
CB6303222 ChemicalBook
677464 PubChem
16921307 PubChem: Thomson Pharma
1087657 eMolecules
CHEMBL1330063 ChEMBL
The data in this table is sourced from UniChem at EBI.